N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

C20H25BrN6O3 — CID 19282835

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)NCCn1cc(Br)cn1
InChIInChI=1S/C20H25BrN6O3/c21-16-9-23-25(11-16)2-1-22-18(28)8-19-4-14-3-15(5-19)7-20(6-14,13-19)26-12-17(10-24-26)27(29)30/h9-12,14-15H,1-8,13H2,(H,22,28)
InChIKeyMDWLPJSRAXLFBI-UHFFFAOYSA-N
MW477.36 g/mol
LogP3.25
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19282835) has the molecular formula C20H25BrN6O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19282835
Molecular FormulaC20H25BrN6O3
Molecular Weight477.36 g/mol
Exact Mass476.12
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)NCCn1cc(Br)cn1
InChIInChI=1S/C20H25BrN6O3/c21-16-9-23-25(11-16)2-1-22-18(28)8-19-4-14-3-15(5-19)7-20(6-14,13-19)26-12-17(10-24-26)27(29)30/h9-12,14-15H,1-8,13H2,(H,22,28)
InChIKeyMDWLPJSRAXLFBI-UHFFFAOYSA-N
XLogP3.25
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19282835) is N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)NCCn1cc(Br)cn1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is MDWLPJSRAXLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O3/c21-16-9-23-25(11-16)2-1-22-18(28)8-19-4-14-3-15(5-19)7-20(6-14,13-19)26-12-17(10-24-26)27(29)30/h9-12,14-15H,1-8,13H2,(H,22,28).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 477.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19282835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).